Mrv1652310201622542D          

 50 53  0  0  1  0            999 V2000
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    5.0013  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB11860

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCCCCCCCCCCCCCCCC(=O)N[C@H]1CC[C@@]2(C)[C@H](C[C@@H](O)[C@H]3[C@@H]4CC[C@H]([C@H](C)CCC(O)=O)[C@@]4(C)[C@@H](O)C[C@H]23)C1

> <INCHI_IDENTIFIER>
InChI=1S/C44H79NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-40(48)45-34-27-28-43(3)33(29-34)30-38(46)42-36-25-24-35(32(2)23-26-41(49)50)44(36,4)39(47)31-37(42)43/h32-39,42,46-47H,5-31H2,1-4H3,(H,45,48)(H,49,50)/t32-,33+,34+,35-,36+,37+,38-,39+,42+,43+,44-/m1/s1

> <INCHI_KEY>
SHKXZIQNFMOPBS-OOMQYRRCSA-N

> <FORMULA>
C44H79NO5

> <MOLECULAR_WEIGHT>
702.118

> <EXACT_MASS>
701.595824648

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
129

> <JCHEM_AVERAGE_POLARIZABILITY>
90.31193110702736

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R)-4-[(1S,2S,5S,7S,9R,10R,11S,14R,15R,16S)-9,16-dihydroxy-5-icosanamido-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid

> <ALOGPS_LOGP>
8.31

> <JCHEM_LOGP>
10.452662415000002

> <ALOGPS_LOGS>
-6.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.93535520454775

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.475014220785986

> <JCHEM_PKA_STRONGEST_BASIC>
-0.0881779234004425

> <JCHEM_POLAR_SURFACE_AREA>
106.86000000000001

> <JCHEM_REFRACTIVITY>
204.73450000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.83e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R)-4-[(1S,2S,5S,7S,9R,10R,11S,14R,15R,16S)-9,16-dihydroxy-5-icosanamido-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11860

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Aramchol

$$$$